26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene

C55H41BN2OS — CID 174130190

About 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene

26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene (PubChem CID 174130190) has the molecular formula C55H41BN2OS and a molecular weight of 788.83 g/mol. Its IUPAC name is 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene.

Molecular Properties

• Compound Name: 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene
• PubChem CID: 174130190
• Molecular Formula: C55H41BN2OS
• Molecular Weight: 788.83 g/mol
• Exact Mass: 788.30
• IUPAC Name: 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene
• SMILES: Cc1cc2c(cc1N1B3c4c(cc5c(oc6ccccc65)c4-c4c1ccc1c4sc4ccccc41)-n1c4cc5ccccc5cc4c4cccc3c41)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C55H41BN2OS/c1-30-25-39-40(55(4,5)24-23-54(39,2)3)29-43(30)58-42-22-21-36-34-16-9-11-20-47(34)60-53(36)48(42)49-50-45(28-38-33-15-8-10-19-46(33)59-52(38)49)57-44-27-32-14-7-6-13-31(32)26-37(44)35-17-12-18-41(51(35)57)56(50)58/h6-22,25-29H,23-24H2,1-5H3
• InChIKey: DGRDUHKYDOZGSJ-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.83
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene?

The IUPAC name of 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene (CID 174130190) is 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene.

What is the SMILES notation for 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene?

The canonical SMILES for 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene is Cc1cc2c(cc1N1B3c4c(cc5c(oc6ccccc65)c4-c4c1ccc1c4sc4ccccc41)-n1c4cc5ccccc5cc4c4cccc3c41)C(C)(C)CCC2(C)C.

What is the InChIKey of 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene?

The InChIKey is DGRDUHKYDOZGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41BN2OS/c1-30-25-39-40(55(4,5)24-23-54(39,2)3)29-43(30)58-42-22-21-36-34-16-9-11-20-47(34)60-53(36)48(42)49-50-45(28-38-33-15-8-10-19-46(33)59-52(38)49)57-44-27-32-14-7-6-13-31(32)26-37(44)35-17-12-18-41(51(35)57)56(50)58/h6-22,25-29H,23-24H2,1-5H3.

What are the key properties of 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene?

26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene has a molecular weight of 788.83 g/mol, XLogP of 14.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene is sourced from PubChem (CID 174130190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).